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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3PW91/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3023 13 A1 3010  
2 A1 3002 -0 A1 3002  
3 A1 1791 48 A1 1743  
4 A1 1424 -13 A1 1437  
5 A1 1384 -26 A1 1410  
6 A1 1044 8 A1 1036  
7 A1 998 -4 A1 1002  
8 A1 735 12 A1 723  
9 A2 3074 23 A2 3051  
10 A2 1122 -22 A2 1144  
11 A2 921 -16 A2 937  
12 A2 590 -26 A2 616  
13 B1 3087 16 B1 3071  
14 B1 1053 -19 B1 1072  
15 B1 884 -5 B1 889  
16 B1 721 -27 B1 748  
17 B1 290 -70 B1 360  
18 B2 3104 18 B2 3086  
19 B2 3001 2 B2 2999  
20 B2 1387 34 B2 1353  
21 B2 1101 -73 B2 1174  
22 B2 1029 -96 B2 1125  
23 B2 878 86 B2 792  
24 B2 344 54 B2 290  
The calculated vibrational frequencies were scaled by 0.9614

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.